2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid

C13H23NO6 — CID 174781753

IUPAC2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
SMILESCOC(=O)CCCCC(N)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6/c1-12(2,3)20-11(18)13(14,10(16)17)8-6-5-7-9(15)19-4/h5-8,14H2,1-4H3,(H,16,17)
InChIKeyJWPYBXSVUMRGCU-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.84
Rot. Bonds7

About 2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid

2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid (PubChem CID 174781753) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid.

Molecular Properties

Compound Name2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
PubChem CID174781753
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
SMILESCOC(=O)CCCCC(N)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6/c1-12(2,3)20-11(18)13(14,10(16)17)8-6-5-7-9(15)19-4/h5-8,14H2,1-4H3,(H,16,17)
InChIKeyJWPYBXSVUMRGCU-UHFFFAOYSA-N
XLogP0.84
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
2,6-diamino-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 19969154
2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 151039788
1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate
CID 91491713
(2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid
CID 141461632
2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 174781750
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
methyl 6,6-dimethylheptanoate
CID 20777196
calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
CID 175275826
ditert-butyl 2-amino-2-(9-aminononyl)propanedioate
CID 91092434
(2S)-2-amino-4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutanoic acid
CID 150911760
CID 162111833
CID 162111833

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid?
The IUPAC name of 2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid (CID 174781753) is 2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid.
What is the SMILES notation for 2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid?
The canonical SMILES for 2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid is COC(=O)CCCCC(N)(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid?
The InChIKey is JWPYBXSVUMRGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-12(2,3)20-11(18)13(14,10(16)17)8-6-5-7-9(15)19-4/h5-8,14H2,1-4H3,(H,16,17).
What are the key properties of 2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid?
2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid has a molecular weight of 289.33 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid is sourced from PubChem (CID 174781753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).